title: Phase relationships and structures of inorganic crystals by a combination of the cluster expansion method and first principles calculations.
abstract: Properties of crystalline solutions are generally dependent not only on their chemical composition but also on the configurations of solute atoms and/or point defects. Quantitative knowledge of the configuration-dependent properties is therefore essential for materials design. The cluster expansion (CE) method has been widely used to describe the configurational properties. Increases in computational power and advances in numerical techniques enable us to perform a large set of systematic first principles calculations based on density functional theory (DFT) to be combined with CE calculations. In this paper, our procedure of CE with optimal selections of clusters and DFT structures is described. Two examples of such calculations are then shown. One is the cation arrangement in a series of spinel oxides. The other is arrangement of the oxygen vacancy in a series of tin sub-dioxides.
authors.affiliation: Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.
authors.forename: Isao
authors.initials: I
authors.lastname: Tanaka
authors.forename: Atsuto
authors.initials: A
authors.lastname: Seko
authors.forename: Atsushi
authors.initials: A
authors.lastname: Togo
authors.forename: Yukinori
authors.initials: Y
authors.lastname: Koyama
authors.forename: Fumiyasu
authors.initials: F
authors.lastname: Oba